5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride

C19H29Cl2N5O — CID 166597715

IUPAC5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
SMILESCc1ncc2c(c1-c1noc(CN3CCCCCCC3)n1)CCNC2.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-14-18(16-7-8-20-11-15(16)12-21-14)19-22-17(25-23-19)13-24-9-5-3-2-4-6-10-24;;/h12,20H,2-11,13H2,1H3;2*1H
InChIKeyFFSZDPUCDRMMKB-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.70
Rot. Bonds3

About 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride

5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride (PubChem CID 166597715) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride.

Molecular Properties

Compound Name5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
PubChem CID166597715
Molecular FormulaC19H29Cl2N5O
Molecular Weight414.38 g/mol
Exact Mass413.17
IUPAC Name5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
SMILESCc1ncc2c(c1-c1noc(CN3CCCCCCC3)n1)CCNC2.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-14-18(16-7-8-20-11-15(16)12-21-14)19-22-17(25-23-19)13-24-9-5-3-2-4-6-10-24;;/h12,20H,2-11,13H2,1H3;2*1H
InChIKeyFFSZDPUCDRMMKB-UHFFFAOYSA-N
XLogP3.70
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride
CID 166597818
5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole
CID 45210947
3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride
CID 166597718
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 166597730
5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597746
5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597784
5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597758
(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 154886057
1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;hydrochloride
CID 166597725
5-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole
CID 28739121
5-(3,5-dimethylfuran-2-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597894
1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone
CID 29183415

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride?
The IUPAC name of 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride (CID 166597715) is 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride.
What is the SMILES notation for 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride?
The canonical SMILES for 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride is Cc1ncc2c(c1-c1noc(CN3CCCCCCC3)n1)CCNC2.Cl.Cl.
What is the InChIKey of 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride?
The InChIKey is FFSZDPUCDRMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2ClH/c1-14-18(16-7-8-20-11-15(16)12-21-14)19-22-17(25-23-19)13-24-9-5-3-2-4-6-10-24;;/h12,20H,2-11,13H2,1H3;2*1H.
What are the key properties of 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride?
5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride is sourced from PubChem (CID 166597715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).